@MOLECULE isobutyl cyclopentanecarboxylate 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8828 1.0278 -0.7545 C.3 1 UNL111111111 -0.2547 2 C -3.3920 1.2824 -0.5966 C.3 1 UNL111111111 -0.2612 3 C -3.9568 0.1188 0.2452 C.3 1 UNL111111111 -0.2611 4 C -2.7658 -0.7710 0.6449 C.3 1 UNL111111111 -0.2615 5 C -1.5138 0.0917 0.4126 C.3 1 UNL111111111 -0.1787 6 C -0.3170 -0.7459 0.0612 C.2 1 UNL111111111 0.5898 7 O -0.2809 -1.9037 -0.2670 O.2 1 UNL111111111 -0.5127 8 O 0.8015 0.0133 0.1625 O.3 1 UNL111111111 -0.4404 9 C 2.0461 -0.6343 -0.1311 C.3 1 UNL111111111 -0.0293 10 C 3.0627 0.5147 -0.2026 C.3 1 UNL111111111 -0.0826 11 C 3.2606 1.1395 1.1803 C.3 1 UNL111111111 -0.4473 12 C 4.3851 -0.0281 -0.7502 C.3 1 UNL111111111 -0.4564 13 H -1.6690 0.5497 -1.7272 H 1 UNL111111111 0.1456 14 H -1.2965 1.9593 -0.7299 H 1 UNL111111111 0.1430 15 H -3.5746 2.2477 -0.0958 H 1 UNL111111111 0.1342 16 H -3.8887 1.3456 -1.5775 H 1 UNL111111111 0.1353 17 H -4.4781 0.5017 1.1378 H 1 UNL111111111 0.1331 18 H -4.7040 -0.4577 -0.3233 H 1 UNL111111111 0.1362 19 H -2.8376 -1.1166 1.6870 H 1 UNL111111111 0.1390 20 H -2.7322 -1.6854 0.0206 H 1 UNL111111111 0.1618 21 H -1.2899 0.6973 1.3244 H 1 UNL111111111 0.1683 22 H 2.2564 -1.3489 0.6814 H 1 UNL111111111 0.1347 23 H 1.9564 -1.1808 -1.0861 H 1 UNL111111111 0.1379 24 H 2.6653 1.2963 -0.8971 H 1 UNL111111111 0.1455 25 H 3.9465 1.9919 1.1387 H 1 UNL111111111 0.1407 26 H 2.3064 1.5013 1.5851 H 1 UNL111111111 0.1548 27 H 3.6697 0.4200 1.8972 H 1 UNL111111111 0.1437 28 H 4.2691 -0.4323 -1.7620 H 1 UNL111111111 0.1457 29 H 5.1433 0.7620 -0.7998 H 1 UNL111111111 0.1486 30 H 4.7890 -0.8255 -0.1161 H 1 UNL111111111 0.1480 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1